CID 39100

42023-73-4

Structural Information

Molecular Formula
C15H23NO2
SMILES
CCCCC(C)(CC)C(=O)OCC1=CC=CC=N1
InChI
InChI=1S/C15H23NO2/c1-4-6-10-15(3,5-2)14(17)18-12-13-9-7-8-11-16-13/h7-9,11H,4-6,10,12H2,1-3H3
InChIKey
CNRICIZYRZWMAB-UHFFFAOYSA-N
Compound name
pyridin-2-ylmethyl 2-ethyl-2-methylhexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.17288 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.180156 161.8
[M+Na]+ 272.162098 167.2
[M-H]- 248.165604 163.2
[M+NH4]+ 267.206703 177.7
[M+K]+ 288.136038 165.0
[M+H-H2O]+ 232.170140 154.5
[M+HCOO]- 294.171081 181.2
[M+CH3COO]- 308.186731 195.7
[M+Na-2H]- 270.147546 166.3
[M]+ 249.17233142 165.4
[M]- 249.17342858 165.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.